#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:26:34 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181864 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/94/2019457.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2019457 _cell_angle_alpha 90.000 _cell_angle_beta 100.179 _cell_angle_gamma 90.000 _cell_length_a 13.2482 _cell_length_b 4.9913 _cell_length_c 16.3117 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.6805 _cod_data_source_file eg3152Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.92 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 1764.67 1709.19 40.33 o 4 0 0 297.82 269.36 4.68 o 6 0 0 156.46 180.25 2.79 o 8 0 0 146.13 166.30 2.84 o 10 0 0 18.61 18.61 3.29 o 12 0 0 479.53 444.29 7.16 o 14 0 0 38.37 38.42 3.13 o 16 0 0 193.33 196.62 6.66 o 18 0 0 226.40 229.35 16.37 o 1 1 0 169.08 180.52 3.00 o 3 1 0 1306.09 1271.41 15.37 o 5 1 0 6664.70 6518.24 60.14 o 7 1 0 2517.73 2649.33 23.91 o 9 1 0 282.27 297.68 3.46 o 11 1 0 891.98 858.03 9.91 o 13 1 0 47.86 42.70 2.34 o 15 1 0 0.24 2.48 2.19 o 17 1 0 241.36 253.92 7.90 o 0 2 0 5162.99 5251.10 82.19 o 2 2 0 2984.88 2973.33 31.46 o 4 2 0 4363.17 4485.32 46.42 o 6 2 0 270.63 303.57 3.37 o 8 2 0 64.44 66.58 1.65 o 10 2 0 343.26 326.21 5.30 o 12 2 0 47.37 42.95 2.62 o 14 2 0 11.47 12.22 2.53 o 16 2 0 0.56 0.62 3.37 o 18 2 0 5.45 8.33 7.51 o 1 3 0 482.25 481.27 5.33 o 3 3 0 57.06 65.18 1.91 o 5 3 0 279.74 294.03 4.12 o 7 3 0 380.72 376.72 5.48 o 9 3 0 8.87 9.59 1.81 o 11 3 0 237.10 237.93 4.98 o 13 3 0 10.99 6.25 2.45 o 15 3 0 283.78 293.55 6.94 o 17 3 0 153.64 159.60 7.26 o 0 4 0 832.96 811.80 13.85 o 2 4 0 766.21 794.70 9.70 o 4 4 0 21.77 17.84 1.73 o 6 4 0 167.64 167.57 3.59 o 8 4 0 344.36 308.84 5.12 o 10 4 0 237.74 224.38 4.69 o 12 4 0 113.83 103.34 3.76 o 14 4 0 41.86 56.02 3.70 o 16 4 0 34.12 34.77 5.46 o 1 5 0 297.19 289.84 5.53 o 3 5 0 226.60 211.08 4.43 o 5 5 0 102.90 107.22 3.50 o 7 5 0 279.17 295.40 5.34 o 9 5 0 3.12 5.57 2.68 o 11 5 0 84.02 89.58 4.52 o 13 5 0 0.30 1.18 3.43 o 0 6 0 123.51 138.33 7.04 o 2 6 0 28.58 34.88 5.33 o 4 6 0 23.19 24.67 3.82 o 6 6 0 86.89 87.76 5.52 o 8 6 0 0.16 7.54 3.81 o 10 6 0 35.91 35.37 4.77 o 1 7 0 18.99 17.92 5.49 o 3 7 0 119.82 130.91 7.04 o 5 7 0 117.70 123.65 7.58 o -18 0 1 207.93 225.23 15.93 o -16 0 1 60.67 67.76 5.29 o -14 0 1 4.49 5.21 2.04 o -12 0 1 108.17 111.71 3.04 o -10 0 1 1518.78 1536.10 21.46 o -8 0 1 82.18 113.96 2.20 o -6 0 1 169.24 183.38 2.81 o -4 0 1 865.75 884.39 13.12 o -2 0 1 4522.49 4300.01 144.93 o 2 0 1 1885.56 1807.57 41.22 o 4 0 1 1.18 0.84 0.87 o 6 0 1 2554.30 2489.88 31.74 o 8 0 1 3871.79 3789.25 48.25 o 10 0 1 128.65 122.90 3.42 o 12 0 1 808.85 801.64 14.15 o 14 0 1 4.60 2.70 4.33 o 16 0 1 110.68 114.93 6.38 o 18 0 1 86.68 85.90 11.94 o -19 1 1 52.51 64.24 11.22 o -17 1 1 260.14 246.23 7.90 o -15 1 1 135.95 126.69 4.01 o -13 1 1 543.61 525.33 7.13 o -11 1 1 1100.78 1048.30 10.65 o -9 1 1 883.59 807.08 8.21 o -7 1 1 593.83 670.89 8.25 o -5 1 1 501.37 488.03 4.82 o -3 1 1 4966.11 5156.92 62.04 o -1 1 1 4873.33 4566.53 84.60 o 1 1 1 2337.40 2207.79 38.77 o 3 1 1 1641.50 1657.37 19.12 o 5 1 1 2655.24 2558.17 28.25 o 7 1 1 186.77 193.39 2.44 o 9 1 1 625.00 533.67 5.88 o 11 1 1 485.37 472.93 6.66 o 13 1 1 49.45 52.71 2.77 o 15 1 1 15.35 21.09 2.94 o 17 1 1 3.77 6.74 5.20 o -18 2 1 37.45 39.76 4.85 o -16 2 1 16.71 19.36 5.33 o -14 2 1 53.70 55.16 3.18 o -12 2 1 86.18 77.70 3.37 o -10 2 1 878.23 850.09 10.51 o -8 2 1 379.04 373.62 4.47 o -6 2 1 1065.77 1057.50 9.76 o -4 2 1 1089.76 1167.38 11.45 o -2 2 1 3414.82 3602.10 34.90 o 0 2 1 1552.92 1557.83 16.98 o 2 2 1 513.97 499.65 6.23 o 4 2 1 1601.86 1707.25 19.77 o 6 2 1 367.96 393.17 4.79 o 8 2 1 246.79 276.82 3.99 o 10 2 1 803.25 770.94 11.62 o 12 2 1 219.86 212.17 6.55 o 14 2 1 125.19 125.40 3.97 o 16 2 1 40.79 36.59 3.56 o 18 2 1 63.18 65.72 5.78 o -17 3 1 75.20 74.63 6.33 o -15 3 1 31.53 28.11 3.41 o -13 3 1 56.08 64.71 3.33 o -11 3 1 201.53 216.15 4.06 o -9 3 1 142.22 120.66 3.01 o -7 3 1 224.96 219.74 3.19 o -5 3 1 389.99 349.25 4.29 o -3 3 1 3976.84 4133.03 40.44 o -1 3 1 313.94 326.65 3.86 o 1 3 1 7.65 11.48 0.88 o 3 3 1 1899.64 1958.73 22.10 o 5 3 1 991.28 1017.28 12.93 o 7 3 1 255.95 265.85 4.28 o 9 3 1 233.02 225.53 4.25 o 11 3 1 42.19 47.94 2.77 o 13 3 1 3.64 5.69 2.45 o 15 3 1 103.70 110.51 4.73 o 17 3 1 43.90 44.57 4.54 o -16 4 1 57.12 51.05 9.25 o -14 4 1 34.68 33.20 3.72 o -12 4 1 84.01 86.00 3.64 o -10 4 1 291.47 310.55 6.01 o -8 4 1 705.51 692.12 8.59 o -6 4 1 89.11 94.96 2.70 o -4 4 1 224.16 250.85 3.93 o -2 4 1 14.87 15.05 1.50 o 0 4 1 813.60 781.39 9.47 o 2 4 1 657.41 668.58 9.66 o 4 4 1 380.43 390.70 5.74 o 6 4 1 334.42 330.30 4.97 o 8 4 1 429.76 437.47 6.59 o 10 4 1 225.46 211.13 6.51 o 12 4 1 7.16 5.94 2.64 o 14 4 1 36.24 37.79 3.90 o -13 5 1 0.90 3.16 3.41 o -11 5 1 24.33 24.98 3.34 o -9 5 1 68.90 69.70 3.74 o -7 5 1 32.78 32.99 2.72 o -5 5 1 397.81 393.63 6.70 o -3 5 1 55.04 55.31 2.89 o -1 5 1 614.74 614.92 8.99 o 1 5 1 875.64 882.47 12.31 o 3 5 1 35.43 38.23 2.56 o 5 5 1 53.91 46.97 2.75 o 7 5 1 111.62 112.23 3.68 o 9 5 1 176.02 177.35 5.32 o 11 5 1 317.26 330.43 7.75 o 13 5 1 43.95 44.39 4.43 o -10 6 1 22.97 29.49 4.41 o -8 6 1 29.76 19.71 3.98 o -6 6 1 55.16 63.86 6.33 o -4 6 1 174.41 182.87 5.22 o -2 6 1 162.01 161.78 6.52 o 0 6 1 685.79 691.42 12.10 o 2 6 1 106.12 108.71 4.22 o 4 6 1 90.00 93.88 4.28 o 6 6 1 150.01 160.98 5.43 o 8 6 1 40.19 38.03 4.03 o 10 6 1 10.97 7.37 3.61 o -5 7 1 68.77 64.25 6.32 o -3 7 1 10.29 15.04 7.51 o -1 7 1 38.17 43.18 5.93 o 1 7 1 12.48 21.38 6.48 o 3 7 1 153.18 159.90 7.59 o 5 7 1 223.21 221.95 9.49 o -18 0 2 163.74 146.92 9.15 o -16 0 2 182.66 187.71 6.38 o -14 0 2 131.00 119.81 3.50 o -12 0 2 24.35 21.97 1.89 o -10 0 2 457.33 430.94 6.93 o -8 0 2 577.34 669.43 9.67 o -6 0 2 298.21 358.21 6.23 o -4 0 2 8420.34 8653.24 177.50 o -2 0 2 841.39 855.26 37.22 o 0 0 2 761.08 725.76 17.11 o 2 0 2 2336.11 2164.59 65.73 o 4 0 2 165.29 174.09 3.77 o 6 0 2 1631.42 1536.69 27.32 o 8 0 2 1810.50 1824.52 27.30 o 10 0 2 9.26 15.24 1.82 o 12 0 2 386.35 385.16 7.71 o 14 0 2 232.99 239.68 7.43 o 16 0 2 72.89 78.42 6.74 o 18 0 2 50.80 57.45 8.13 o -19 1 2 10.82 0.47 7.33 o -17 1 2 24.17 29.24 4.31 o -15 1 2 28.90 33.16 3.66 o -13 1 2 493.77 459.52 6.41 o -11 1 2 496.82 457.67 5.17 o -9 1 2 735.61 724.73 7.88 o -7 1 2 891.30 933.46 10.95 o -5 1 2 3468.86 3554.62 35.10 o -3 1 2 3718.64 3840.30 80.43 o -1 1 2 6013.64 5874.18 102.17 o 1 1 2 25573.75 24512.06 555.05 o 3 1 2 808.49 753.90 9.45 o 5 1 2 1125.91 1086.85 13.47 o 7 1 2 2642.94 2720.00 28.57 o 9 1 2 177.27 169.15 2.53 o 11 1 2 1451.52 1329.76 20.65 o 13 1 2 77.22 68.67 2.89 o 15 1 2 14.68 13.03 2.53 o 17 1 2 20.01 23.18 3.78 o -18 2 2 13.33 15.00 4.61 o -16 2 2 68.05 70.62 4.98 o -14 2 2 142.58 134.03 3.49 o -12 2 2 45.30 40.02 2.06 o -10 2 2 500.76 502.58 6.68 o -8 2 2 354.82 357.34 4.36 o -6 2 2 427.22 453.72 5.32 o -4 2 2 506.22 495.10 5.10 o -2 2 2 1286.60 1323.55 17.07 o 0 2 2 4524.06 4495.24 49.29 o 2 2 2 1770.74 1744.98 22.95 o 4 2 2 1810.59 1875.68 20.60 o 6 2 2 1675.14 1830.43 21.18 o 8 2 2 1098.31 1069.71 13.57 o 10 2 2 237.99 217.87 4.41 o 12 2 2 90.37 98.60 3.38 o 14 2 2 22.26 19.75 2.85 o 16 2 2 10.84 12.42 3.06 o 18 2 2 97.30 101.18 6.26 o -17 3 2 11.99 11.57 4.58 o -15 3 2 147.91 166.10 6.58 o -13 3 2 85.27 75.80 2.97 o -11 3 2 63.97 66.16 2.51 o -9 3 2 266.08 253.07 4.20 o -7 3 2 441.40 454.36 5.47 o -5 3 2 2405.03 2625.55 26.60 o -3 3 2 1623.37 1734.17 16.13 o -1 3 2 51.22 64.37 1.27 o 1 3 2 11.98 22.36 1.02 o 3 3 2 1552.16 1642.91 18.66 o 5 3 2 588.78 540.11 7.72 o 7 3 2 141.70 109.02 2.67 o 9 3 2 753.95 706.78 10.26 o 11 3 2 360.29 369.76 6.68 o 13 3 2 24.48 23.70 2.77 o 15 3 2 24.02 28.00 3.55 o 17 3 2 12.52 17.15 4.38 o -16 4 2 59.66 68.51 8.33 o -14 4 2 13.52 13.64 3.77 o -12 4 2 23.82 15.78 2.73 o -10 4 2 196.34 186.04 4.56 o -8 4 2 113.41 105.62 2.77 o -6 4 2 91.49 94.50 2.32 o -4 4 2 273.10 267.24 3.69 o -2 4 2 311.76 308.13 5.20 o 0 4 2 133.46 133.05 2.85 o 2 4 2 609.13 587.15 7.79 o 4 4 2 302.91 299.19 4.85 o 6 4 2 508.56 502.87 7.23 o 8 4 2 629.91 609.53 8.64 o 10 4 2 61.23 50.84 3.39 o 12 4 2 65.58 69.48 3.81 o 14 4 2 19.28 23.70 3.77 o -13 5 2 92.34 95.55 5.08 o -11 5 2 27.08 22.73 3.42 o -9 5 2 54.45 55.69 3.73 o -7 5 2 283.12 247.98 5.13 o -5 5 2 24.60 21.91 2.54 o -3 5 2 93.93 97.45 3.24 o -1 5 2 822.46 831.46 12.44 o 1 5 2 151.30 155.49 3.77 o 3 5 2 893.32 892.95 12.45 o 5 5 2 29.96 24.68 2.43 o 7 5 2 105.87 95.88 3.56 o 9 5 2 203.78 218.28 5.32 o 11 5 2 102.58 97.47 4.78 o 13 5 2 41.11 34.72 4.42 o -10 6 2 28.88 28.75 4.31 o -8 6 2 7.43 13.97 3.64 o -6 6 2 54.81 50.03 4.18 o -4 6 2 85.52 86.65 4.66 o -2 6 2 171.38 161.15 5.43 o 0 6 2 48.29 50.37 3.72 o 2 6 2 70.58 74.14 4.06 o 4 6 2 162.16 151.12 5.29 o 6 6 2 111.60 121.92 5.04 o 8 6 2 15.18 19.84 3.86 o 10 6 2 196.50 214.19 6.56 o -5 7 2 33.31 36.02 5.62 o -3 7 2 112.00 128.20 6.42 o -1 7 2 82.09 78.25 6.56 o 1 7 2 3.20 2.92 4.10 o 3 7 2 49.50 48.87 5.79 o 5 7 2 61.59 58.55 6.02 o -18 0 3 14.41 5.05 7.06 o -16 0 3 24.42 23.40 3.56 o -14 0 3 377.08 349.58 6.76 o -12 0 3 436.79 421.66 9.08 o -10 0 3 582.86 596.16 9.02 o -8 0 3 60.91 36.95 1.61 o -6 0 3 958.52 1070.81 19.69 o -4 0 3 4502.11 4759.87 97.89 o -2 0 3 4768.06 5166.05 117.35 o 0 0 3 1029.09 922.44 64.28 o 2 0 3 504.64 530.38 12.65 o 4 0 3 4064.45 3911.12 62.97 o 6 0 3 107.80 174.70 3.32 o 8 0 3 51.75 56.81 2.02 o 10 0 3 3368.15 3050.52 58.16 o 12 0 3 23.86 11.47 2.24 o 14 0 3 3.14 4.31 3.85 o 16 0 3 6.20 3.50 5.37 o 18 0 3 113.50 107.85 9.02 o -19 1 3 29.49 23.23 5.10 o -17 1 3 401.58 377.42 9.81 o -15 1 3 231.64 225.98 4.80 o -13 1 3 47.31 41.32 2.18 o -11 1 3 463.62 475.71 5.31 o -9 1 3 965.73 977.96 9.85 o -7 1 3 535.31 554.63 7.31 o -5 1 3 1168.81 1201.49 15.13 o -3 1 3 3849.67 3939.95 75.94 o -1 1 3 693.92 763.01 14.22 o 1 1 3 11406.28 11050.01 200.84 o 3 1 3 909.58 891.42 10.08 o 5 1 3 7294.98 7246.82 82.51 o 7 1 3 215.29 214.27 2.78 o 9 1 3 42.66 41.98 1.48 o 11 1 3 144.12 131.54 3.13 o 13 1 3 33.02 35.53 2.58 o 15 1 3 5.98 7.59 2.43 o 17 1 3 72.57 74.13 5.47 o -18 2 3 38.59 48.52 5.39 o -16 2 3 87.63 94.74 5.35 o -14 2 3 108.81 110.58 3.82 o -12 2 3 637.13 603.46 7.97 o -10 2 3 2823.29 2764.71 37.91 o -8 2 3 208.53 222.98 2.63 o -6 2 3 976.76 1013.35 10.55 o -4 2 3 178.51 159.52 1.97 o -2 2 3 579.60 672.74 8.26 o 0 2 3 497.46 483.25 5.50 o 2 2 3 248.59 256.80 3.44 o 4 2 3 284.61 323.97 4.18 o 6 2 3 2515.37 2500.77 29.26 o 8 2 3 3261.82 3144.54 38.55 o 10 2 3 291.28 258.68 4.95 o 12 2 3 62.77 61.23 2.87 o 14 2 3 18.01 16.72 2.65 o 16 2 3 180.66 199.10 5.99 o -17 3 3 9.12 11.50 4.54 o -15 3 3 35.20 42.51 4.54 o -13 3 3 35.48 36.42 2.90 o -11 3 3 76.22 70.75 2.57 o -9 3 3 279.22 261.40 4.09 o -7 3 3 502.05 493.08 5.88 o -5 3 3 881.29 896.54 9.48 o -3 3 3 714.78 786.76 8.13 o -1 3 3 642.51 614.45 6.56 o 1 3 3 1516.05 1515.99 16.74 o 3 3 3 708.76 750.36 8.86 o 5 3 3 667.03 679.40 8.97 o 7 3 3 103.01 88.78 2.50 o 9 3 3 54.83 43.55 2.49 o 11 3 3 160.99 165.48 3.93 o 13 3 3 0.27 -1.90 1.90 o 15 3 3 165.42 180.97 5.21 o -16 4 3 147.43 142.51 8.38 o -14 4 3 27.32 25.21 4.33 o -12 4 3 17.60 23.70 2.44 o -10 4 3 451.44 457.85 6.97 o -8 4 3 147.79 151.48 3.19 o -6 4 3 15.24 15.61 1.43 o -4 4 3 208.64 226.80 3.25 o -2 4 3 172.93 192.07 3.22 o 0 4 3 174.22 159.08 3.13 o 2 4 3 154.63 162.30 3.19 o 4 4 3 159.10 179.50 3.55 o 6 4 3 247.20 221.71 4.12 o 8 4 3 98.23 86.67 2.93 o 10 4 3 80.11 82.90 3.75 o 12 4 3 125.26 128.18 4.92 o 14 4 3 25.75 26.42 3.76 o -13 5 3 82.21 85.72 6.27 o -11 5 3 15.21 14.14 3.12 o -9 5 3 15.66 19.06 3.11 o -7 5 3 99.95 94.93 3.42 o -5 5 3 62.66 60.60 2.88 o -3 5 3 6.89 4.91 2.00 o -1 5 3 116.81 121.93 3.68 o 1 5 3 968.45 945.52 14.58 o 3 5 3 326.98 337.05 5.83 o 5 5 3 155.37 164.43 4.21 o 7 5 3 336.78 348.81 6.46 o 9 5 3 76.55 75.33 3.81 o 11 5 3 299.71 333.45 8.13 o 13 5 3 137.36 148.01 5.99 o -10 6 3 134.22 136.43 5.55 o -8 6 3 31.69 38.20 4.35 o -6 6 3 6.61 5.30 5.36 o -4 6 3 45.99 36.97 3.84 o -2 6 3 186.80 185.08 5.62 o 0 6 3 546.90 568.19 9.72 o 2 6 3 12.42 18.06 3.09 o 4 6 3 53.71 51.97 3.81 o 6 6 3 38.64 38.65 4.13 o 8 6 3 14.64 6.23 5.52 o 10 6 3 23.20 23.35 4.68 o -5 7 3 10.90 13.16 5.05 o -3 7 3 30.08 35.23 6.08 o -1 7 3 68.42 65.65 6.41 o 1 7 3 320.53 322.01 10.04 o 3 7 3 6.81 8.59 6.89 o -18 0 4 18.50 33.74 6.35 o -16 0 4 101.36 92.88 3.95 o -14 0 4 10.97 12.24 2.50 o -12 0 4 167.26 157.76 4.09 o -10 0 4 209.65 235.63 4.34 o -8 0 4 272.86 285.80 5.52 o -6 0 4 1245.27 1455.44 26.66 o -4 0 4 8876.77 9404.41 149.82 o -2 0 4 241.55 251.91 6.60 o 0 0 4 6517.49 6536.68 335.28 o 2 0 4 2249.44 2204.70 71.96 o 4 0 4 2351.44 2290.72 37.53 o 6 0 4 938.45 923.22 14.35 o 8 0 4 1322.98 1339.32 20.33 o 10 0 4 236.68 228.72 5.03 o 12 0 4 1148.44 1076.63 28.35 o 14 0 4 9.08 7.29 3.64 o 16 0 4 27.77 26.91 7.45 o 18 0 4 172.89 190.49 10.88 o -19 1 4 12.27 7.99 4.51 o -17 1 4 44.20 43.37 4.19 o -15 1 4 21.65 21.76 2.54 o -13 1 4 686.09 617.57 7.37 o -11 1 4 173.16 178.00 2.63 o -9 1 4 503.50 523.39 6.08 o -7 1 4 84.37 70.98 1.37 o -5 1 4 2897.97 2978.79 40.34 o -3 1 4 205.84 229.57 5.24 o -1 1 4 1090.34 1095.66 18.75 o 1 1 4 7479.96 7258.37 99.84 o 3 1 4 258.04 284.86 3.65 o 5 1 4 915.70 906.51 10.85 o 7 1 4 113.56 118.94 1.94 o 9 1 4 190.43 191.66 3.12 o 11 1 4 274.93 234.68 5.26 o 13 1 4 714.16 721.41 11.34 o 15 1 4 7.17 13.05 3.14 o 17 1 4 122.86 126.92 6.45 o -18 2 4 187.97 207.22 7.77 o -16 2 4 41.35 50.95 4.85 o -14 2 4 126.10 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